Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70893289

Structure

InChI Key VORMEUUFGOJQNI-UHFFFAOYSA-N
Smiles O=C(OCCCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC1=CC=C(C(=C1)NC(=O)OC(C)COC(=O)C(=C)C)C
InChI
InChI=1/C26H30F11N3O8S/c1-14(2)19(41)47-13-16(4)48-21(43)39-18-12-17(9-8-15(18)3)38-20(42)46-11-7-6-10-40(5)49(44,45)26(36,37)24(31,32)22(27,28)23(29,30)25(33,34)35/h8-9,12,16H,1,6-7,10-11,13H2,2-5H3,(H,38,42)(H,39,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H30F11N3O8S
Molecular Weight 753.16
AlogP 6.73
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 147.32
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 70900-37-7
NORMAN SUSDAT
PubChem 116715